The invention relates to a method and an arrangement for the control of measuring systems, and a corresponding computer program and a corresponding computer-readable storage medium, which can be used in particular for controlling measuring instruments automatically by target-oriented intervention in a measuring experiment, the control being based on an online data analysis of the current measurements in each case. Depending on the measuring experiment, a serial or parallel measurement strategy can be adopted, in which the combined result of the data analysis either has a direct influence on the next measurement or results in a dynamically organized sequence of measurements. The manner in which particular device parameters are altered as a function of the statement is established for a measuring experiment by means of the variation strategy. The measuring experiments can be, in particular, elucidation of monomer sequences of biopolymers by MS (mass spectrometry), elucidation of 3D molecular structure using NMR (nuclear magnetic resonance) or the like.
Analytes are analyzable, measurable substances that can be investigated with various kinds of measuring instruments with respect to their properties and their behavior. Properties and behavior of analytes are covered hereinafter by the general term properties.
Based on measurement data from measuring experiments, which possess a defined measuring arrangement and execution, results can be derived and can be combined in the sense of the evaluation strategy used and can be interpreted as statements about analytes of interest.
If there is a time-dependent variation of analytes or analyte compositions in measuring arrangements, then time windows arise, in which particular measurement data are accessible. These arrangements are termed time-critical measuring experiments hereinafter.
The amount of all derivable results of a measuring experiment, which are combinable in the sense of the evaluation strategy, is designated hereinafter as the overall statement and is used for answering a given formulated question (definition of a “formulated question” will be given later). We want to find the amount of derivable, combined individual results (statements) that can be linked together into an overall statement and which answer the formulated question unambiguously and completely.
For automating measuring experiments, at present methods are used that are characterized by rigid measurement sequences. Each measurement is based on an established set of instrument parameters, which predetermines the measuring mode of the system.
These measuring modes can either be defined beforehand or can be determined based on current measurement data and resultant data relations for the continuation of measurement. However, the course of measurement can only be influenced to a very limited extent, because until now only measurement data and data relations between these directly derivable from the measurement are used as indicators, in order to initiate previously defined measurements. However, these indicators are not sufficient on their own for extracting statements with respect to a more complex formulation of a question.
Up until now, evaluation has been carried out in a processing step following the test run. If the question formulated beforehand cannot be answered with the results that are derivable herein and are combinable in the sense of the chosen evaluation strategy (overall statement), further measuring experiments are necessary possibly with altered measuring modes. This principle results in a serial sequence of test runs and processing steps until answering is possible or no further measurements can be performed. This process can sometimes be very time-consuming, as an evaluation that is always downstream only permits the target-oriented change of particular measuring modes after completion of an entire experiment. This leads to increased consumption of metrological resources and a possibly limited amount of analytes to be investigated. In addition it results in large amounts of redundant data.